PU0
  Mrv0541 02231217232D          

 26 28  0  0  0  0            999 V2000
    0.6116    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    1.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    1.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -0.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    0.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -2.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -0.9218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04054

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN1C(CC2=C(OC)C=CC(OC)=C2)=NC2=C(N)N=C(F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)

> <INCHI_KEY>
PASRTKOWXJDFFV-UHFFFAOYSA-N

> <FORMULA>
C18H22FN5O2

> <MOLECULAR_WEIGHT>
359.398

> <EXACT_MASS>
359.175753178

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.71139813183041e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
37.194743592517256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.2795854670000004

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.64154151004187

> <JCHEM_PKA_STRONGEST_BASIC>
0.7060354167756743

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
98.3222

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04054

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02691

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

$$$$